2,3,6-trimethyl-6,7,8,9-tetrahydro-5H-1,4-benzodiazepine

C12H18N2 — CID 143063055

IUPAC2,3,6-trimethyl-6,7,8,9-tetrahydro-5H-1,4-benzodiazepine
SMILESCC1=NCC2=C(CCCC2C)N=C1C
InChIInChI=1S/C12H18N2/c1-8-5-4-6-12-11(8)7-13-9(2)10(3)14-12/h8H,4-7H2,1-3H3
InChIKeyDMPKZACZKOWTNC-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.00
Rot. Bonds

About 2,3,6-trimethyl-6,7,8,9-tetrahydro-5H-1,4-benzodiazepine

2,3,6-trimethyl-6,7,8,9-tetrahydro-5H-1,4-benzodiazepine (PubChem CID 143063055) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 2,3,6-trimethyl-6,7,8,9-tetrahydro-5H-1,4-benzodiazepine.

Molecular Properties

Compound Name2,3,6-trimethyl-6,7,8,9-tetrahydro-5H-1,4-benzodiazepine
PubChem CID143063055
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name2,3,6-trimethyl-6,7,8,9-tetrahydro-5H-1,4-benzodiazepine
SMILESCC1=NCC2=C(CCCC2C)N=C1C
InChIInChI=1S/C12H18N2/c1-8-5-4-6-12-11(8)7-13-9(2)10(3)14-12/h8H,4-7H2,1-3H3
InChIKeyDMPKZACZKOWTNC-UHFFFAOYSA-N
XLogP3.00
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,7-diethyl-2,4,6-trimethyl-5,6-dihydro-2H-azepine
CID 91565546
[2-Methyl-3-(propan-2-ylideneamino)cyclohex-2-en-1-yl]methanamine
CID 132196036
3-methyl-N-(2-methylcyclohexen-1-yl)butan-2-imine
CID 134219459
2,3-Diethyl-7-methyl-5,6,7,8-tetrahydrocyclopenta[e][1,4]diazepine
CID 142946803
2-methyl-N-(2-methylcyclohexen-1-yl)cyclohexan-1-imine
CID 16095504

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-6,7,8,9-tetrahydro-5H-1,4-benzodiazepine?
The IUPAC name of 2,3,6-trimethyl-6,7,8,9-tetrahydro-5H-1,4-benzodiazepine (CID 143063055) is 2,3,6-trimethyl-6,7,8,9-tetrahydro-5H-1,4-benzodiazepine.
What is the SMILES notation for 2,3,6-trimethyl-6,7,8,9-tetrahydro-5H-1,4-benzodiazepine?
The canonical SMILES for 2,3,6-trimethyl-6,7,8,9-tetrahydro-5H-1,4-benzodiazepine is CC1=NCC2=C(CCCC2C)N=C1C.
What is the InChIKey of 2,3,6-trimethyl-6,7,8,9-tetrahydro-5H-1,4-benzodiazepine?
The InChIKey is DMPKZACZKOWTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-8-5-4-6-12-11(8)7-13-9(2)10(3)14-12/h8H,4-7H2,1-3H3.
What are the key properties of 2,3,6-trimethyl-6,7,8,9-tetrahydro-5H-1,4-benzodiazepine?
2,3,6-trimethyl-6,7,8,9-tetrahydro-5H-1,4-benzodiazepine has a molecular weight of 190.29 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-6,7,8,9-tetrahydro-5H-1,4-benzodiazepine is sourced from PubChem (CID 143063055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).